[Published online Journal of Computer Chemistry, Japan Vol.17, 144-146, by J-STAGE]
<Title:> FMO計算-粗視化シミュレーション連携手法の開発と応用
<Author(s):> 奥脇 弘次, 土居 英男, 望月 祐志, 小沢 拓, 泰岡 顕治, 福澤 薫
<Corresponding author E-Mill:> okuwaki(at)rikkyo.ac.jp
<Abstract:> We have been developing a combination scheme of fragment molecular orbital (FMO) calculations and dissipative particle dynamics (DPD) simulations in order to predict the structure of functional materials. FMO-DPD simulations for polymer electrolyte membrane, lipid membrane, and protein model were conducted using in-house automatic parameter determination software.
<Keywords:> FMO-DPD Simulation, Fragment Molecular Orbital Method, Polymer Electrolyte Membrane, Lipid Membrane
<URL:> https://www.jstage.jst.go.jp/article/jccj/17/3/17_2018-0020/_article/-char/ja/
